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ENAMINE-ZINC03596698

 MMsINC code: MMs01520099
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1cccc(NC(=O)CN2C(=O)C(NC2=O)CCc2ccccc2)c1C
InChI:   InChI=1/C20H20ClN3O3/c1-13-15(21)8-5-9-16(13)22-18(25)12-24-19(26)17(23-20(24)27)11-10-14-6-3-2-4-7-14/h2-9,17H,10-12H2,1H3,(H,22,25)(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -4.95682  SlogP: 3.14009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330315  Sterimol/B1: 1.969  Sterimol/B2: 3.07741  Sterimol/B3: 4.1336
  Sterimol/B4: 6.78349  Sterimol/L: 21.276 
 
 Surface and Volume Properties
  Accessible surface: 649.775  Positive charged surface: 350.328  Negative charged surface: 299.447  Volume: 355.125
  Hydrophobic surface: 517.25  Hydrophilic surface: 132.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.